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IFLAB-ZINC00958437

 MMsINC code: MMs01982516
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c2N=CN(CC(OC(C)C)=O)C(=O)c2c(C)c1C(=O)Nc1ccccc1C
InChI:   InChI=1/C20H21N3O4S/c1-11(2)27-15(24)9-23-10-21-19-16(20(23)26)13(4)17(28-19)18(25)22-14-8-6-5-7-12(14)3/h5-8,10-11H,9H2,1-4H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=77.0593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.45319  SlogP: 3.68444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.033932  Sterimol/B1: 2.51912  Sterimol/B2: 3.69864  Sterimol/B3: 4.16629
  Sterimol/B4: 6.81577  Sterimol/L: 20.4953 
 
 Surface and Volume Properties
  Accessible surface: 670.668  Positive charged surface: 401.92  Negative charged surface: 268.748  Volume: 367.625
  Hydrophobic surface: 512.139  Hydrophilic surface: 158.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.